146222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 6 7 8 8 11 12 9 10 33 5 8 12 9 25 26 10 27 28 29 30 31 32 13 17 15 14 18 16 34 35 16 19 20 21 36 22 37 23 38 24 39 22 40 41 24 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -2.4381 -0.0732 -5.1538 -0.6568 0.7071 -3.4006 -3.0292 -1.1083 -4.518 -4.1679 -0.1931 1.0726 0.7928 1.9553 2.4611 2.8966 -1.3281 0.6365 3.3889 4.2381 -1.4646 -0.4796 4.7191 5.143 -2.9035 -3.812 -3.4044 -2.2812 -5.2754 -4.1471 -3.7927 -4.668 -5.5571 2.508 1.5764 -2.0617 1.3813 3.083 4.5892 -2.3268 -0.5817 5.4209 6.1773 1.0715 0.5216 0.1938 2.6463 2.5719 1.6547 0.5165 1.4266 0.6563 -0.4415 -0.8862 1.3055 -1.763 -1.2994 0.858 -0.3863 -1.4061 -3.1449 1.7053 -0.7672 -2.7808 -3.6493 1.3176 0.0792 1.9197 2.5788 1.3389 -0.0201 1.1388 -0.2011 -1.3544 -0.7591 0.9959 -2.1672 -0.7937 -0.7872 -3.846 2.6773 -1.7281 -3.1689 -4.7189 1.9826 -0.2263 0.1149 0.0482 0.1093 0.2131 0.2675 -0.8279 1.3366 0.0594 -1.1246 0.9835 -0.0979 0.1514 0.3921 1.232 0.017 0.4983 -0.7438 0.1782 -0.6137 0.3252 -0.9403 -0.4873 -0.7789 -0.3122 -1.7691 -0.4027 1.9588 1.9322 -1.7524 -1.6962 0.5115 1.9053 0.5941 1.6156 2.1305 -1.2383 0.5485 -0.996 0.694 -1.4748 -0.6444 -1.2736 -0.4388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00023B2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18265332811623243977 10759866 29 18040997323946266074 10906281 52 18265062336532629553 10967382 1 18411696556564361794 1100329 8 18268993253003473601 12011746 2 18410011027035356663 12592029 89 18409451349536090691 12715332 25 18342461473283503132 12788726 201 18130798836776226760 12838862 33 18339059554221670880 12969540 114 18409156727595739805 13140716 1 18340761666908822536 13583140 156 17385722486936093729 13836976 161 18334575720102037372 13911987 19 18409448089803859757 14223421 5 18048036264037417517 14787075 74 18186525431529191107 14790565 3 18412270514508997977 14866123 147 18339642351393469026 15131766 46 15649328787127587764 15209289 33 17989490718859756089 15309172 13 18341335517679261857 16752209 62 18269259330559559158 16945 1 18341601578039342208 17138139 8 17771028822710360607 17492 54 18336528487671920759 18681886 176 18335977593749974736 19591789 44 18411138047501434611 20028762 73 17987800855762413215 20261772 1 18339650030572779499 20775438 99 15900333139115222959 21267235 1 18336837415852532304 229495 10 17169805843950907006 2334 1 18266733769783153698 23558518 356 17686336873184438920 23559900 14 17904190434841058571 3178227 256 18338530728495287505 335352 9 18410573994516911158 34934 24 18339076107526614160 350125 39 18266743674352557363 3759504 43 18040719203054345866 44154327 71 18410571756248333194 474229 33 18409169904518499938 58260988 647 16342604767831440542 6438718 38 17916306215434413710 7832392 63 18268427013558582690 81228 2 17833538372982008322 9709674 26 17974848372346887689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469 8.84 3.38 1.02 0.42 2.38 -0.06 -3.47 0.85 -0.31 0.53 -0.48 0.1 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.82 10 0.27 11 -0.02 12 0.13 13 -0.14 14 0.29 15 0.05 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 33 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.34 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 cation 1 3 donor 4 1 2 4 8 cation 5 2 4 5 8 12 rings 6 1 3 6 7 9 10 rings 6 11 13 17 18 21 22 rings 6 15 16 19 20 23 24 rings 7 2 11 12 13 14 15 16 rings 24 0 0 0 0 0 0 0 1 1